(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C23H36FN5O2 — CID 148501318

IUPAC(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(c1ncc(F)cn1)C1CCN(CC2CCN([C@H](CC3CCC3)C(=O)O)C2)CC1
InChIInChI=1S/C23H36FN5O2/c1-2-29(23-25-13-19(24)14-26-23)20-7-9-27(10-8-20)15-18-6-11-28(16-18)21(22(30)31)12-17-4-3-5-17/h13-14,17-18,20-21H,2-12,15-16H2,1H3,(H,30,31)/t18?,21-/m1/s1
InChIKeyMKRYMWAJQDDWLY-BDPMCISCSA-N
MW433.57 g/mol
LogP2.87
Rot. Bonds9

About (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 148501318) has the molecular formula C23H36FN5O2 and a molecular weight of 433.57 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID148501318
Molecular FormulaC23H36FN5O2
Molecular Weight433.57 g/mol
Exact Mass433.29
IUPAC Name(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(c1ncc(F)cn1)C1CCN(CC2CCN([C@H](CC3CCC3)C(=O)O)C2)CC1
InChIInChI=1S/C23H36FN5O2/c1-2-29(23-25-13-19(24)14-26-23)20-7-9-27(10-8-20)15-18-6-11-28(16-18)21(22(30)31)12-17-4-3-5-17/h13-14,17-18,20-21H,2-12,15-16H2,1H3,(H,30,31)/t18?,21-/m1/s1
InChIKeyMKRYMWAJQDDWLY-BDPMCISCSA-N
XLogP2.87
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
1-(5-Fluoro-2-pyrimidinyl)-2-methyl-4-piperidinecarboxylic acid
CID 106742541
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373
2-Acetyl-8-(5-fluoro-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56914310
2-(Cyclopropylcarbonyl)-8-(5-fluoro-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56918220
1-(5-Fluoropyrimidin-2-yl)piperidine-2-carboxylic acid
CID 60137811
8-[4-(Dimethylamino)-5-fluoro-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72853950
(3R)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711347
(3S)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711348
(3R)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713652
(3S)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713653
(3R)-2-acetyl-8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728064

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 148501318) is (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is CCN(c1ncc(F)cn1)C1CCN(CC2CCN([C@H](CC3CCC3)C(=O)O)C2)CC1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is MKRYMWAJQDDWLY-BDPMCISCSA-N. The full InChI is InChI=1S/C23H36FN5O2/c1-2-29(23-25-13-19(24)14-26-23)20-7-9-27(10-8-20)15-18-6-11-28(16-18)21(22(30)31)12-17-4-3-5-17/h13-14,17-18,20-21H,2-12,15-16H2,1H3,(H,30,31)/t18?,21-/m1/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 433.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[3-[[4-[ethyl-(5-fluoropyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 148501318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).